bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+)

C38H39IrN2O2S2 — CID 59116194

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+)
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[CH3-].[Ir+3].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C11H20O2.CH3.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(2,3)8(12)7-9(13)11(4,5)6;;/h2*1-8H;7,12H,1-6H3;1H3;/q2*-1;;-1;+3/b;;8-7-;;
InChIKeyPXFUVJPZOMJULR-NARFVAJXSA-N
MW812.09 g/mol
LogP11.06
Rot. Bonds3

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+)

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+) (PubChem CID 59116194) has the molecular formula C38H39IrN2O2S2 and a molecular weight of 812.09 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+).

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+)
PubChem CID59116194
Molecular FormulaC38H39IrN2O2S2
Molecular Weight812.09 g/mol
Exact Mass812.21
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+)
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[CH3-].[Ir+3].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/2C13H8NS.C11H20O2.CH3.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(2,3)8(12)7-9(13)11(4,5)6;;/h2*1-8H;7,12H,1-6H3;1H3;/q2*-1;;-1;+3/b;;8-7-;;
InChIKeyPXFUVJPZOMJULR-NARFVAJXSA-N
XLogP11.06
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.09
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+)?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+) (CID 59116194) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+).
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+)?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+) is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[CH3-].[Ir+3].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+)?
The InChIKey is PXFUVJPZOMJULR-NARFVAJXSA-N. The full InChI is InChI=1S/2C13H8NS.C11H20O2.CH3.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(2,3)8(12)7-9(13)11(4,5)6;;/h2*1-8H;7,12H,1-6H3;1H3;/q2*-1;;-1;+3/b;;8-7-;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+)?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+) has a molecular weight of 812.09 g/mol, XLogP of 11.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);carbanide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium(3+) is sourced from PubChem (CID 59116194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).